3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid

C29H22FN3O4 — CID 10117519

IUPAC3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc(OCc2ccc3ccc(F)cc3n2)cc1)C(=O)O)c1ccc2ccccc2n1
InChIInChI=1S/C29H22FN3O4/c30-21-10-7-20-8-11-22(31-26(20)16-21)17-37-23-12-5-18(6-13-23)15-27(29(35)36)33-28(34)25-14-9-19-3-1-2-4-24(19)32-25/h1-14,16,27H,15,17H2,(H,33,34)(H,35,36)
InChIKeyXBKBJNOSNDZQGN-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.93
Rot. Bonds8

About 3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid

3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid (PubChem CID 10117519) has the molecular formula C29H22FN3O4 and a molecular weight of 495.51 g/mol. Its IUPAC name is 3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid.

Molecular Properties

Compound Name3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid
PubChem CID10117519
Molecular FormulaC29H22FN3O4
Molecular Weight495.51 g/mol
Exact Mass495.16
IUPAC Name3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc(OCc2ccc3ccc(F)cc3n2)cc1)C(=O)O)c1ccc2ccccc2n1
InChIInChI=1S/C29H22FN3O4/c30-21-10-7-20-8-11-22(31-26(20)16-21)17-37-23-12-5-18(6-13-23)15-27(29(35)36)33-28(34)25-14-9-19-3-1-2-4-24(19)32-25/h1-14,16,27H,15,17H2,(H,33,34)(H,35,36)
InChIKeyXBKBJNOSNDZQGN-UHFFFAOYSA-N
XLogP4.93
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid?
The IUPAC name of 3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid (CID 10117519) is 3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid.
What is the SMILES notation for 3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid?
The canonical SMILES for 3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid is O=C(NC(Cc1ccc(OCc2ccc3ccc(F)cc3n2)cc1)C(=O)O)c1ccc2ccccc2n1.
What is the InChIKey of 3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid?
The InChIKey is XBKBJNOSNDZQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN3O4/c30-21-10-7-20-8-11-22(31-26(20)16-21)17-37-23-12-5-18(6-13-23)15-27(29(35)36)33-28(34)25-14-9-19-3-1-2-4-24(19)32-25/h1-14,16,27H,15,17H2,(H,33,34)(H,35,36).
What are the key properties of 3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid?
3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid has a molecular weight of 495.51 g/mol, XLogP of 4.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(7-fluoroquinolin-2-yl)methoxy]phenyl]-2-(quinoline-2-carbonylamino)propanoic acid is sourced from PubChem (CID 10117519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).